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|
*-------------------------------------------------------------------------------
* Molecule:
* Basis: def-SV(P)
* Symmetry: ..
* Features tested: RI options
* Responsible person: R. Lindh, 070125
* Comments:
*-------------------------------------------------------------------------------
&SEWARD &END
Title
al2s3, def-SV(P)
Symmetry
x
Basis set
S.def-SV(P)....
S1 .00000000000000 .00000000000000 2.90206812723741
S2 -6.26242038875924 .00000000000000 -1.82579165599395
End of basis
Basis set
AL.def-SV(P)....
Al1 -3.27847252275393 .00000000000000 .44535060845097
End of basis
RIJ
End of input
*----------------------------------------------------------------------------
&SCF &END
Title
al2s3
ITERATIONS
50
Occupation
21 16
KSDFT
SVWN5
ChoInput
Algo
3
EndChoInput
End of input
>>> RM $Project.RunFile
&SEWARD &END
Title
al2s3, def-SV(P)
Symmetry
x
Basis set
S.def-SV(P)....
S1 .00000000000000 .00000000000000 2.90206812723741
S2 -6.26242038875924 .00000000000000 -1.82579165599395
End of basis
Basis set
AL.def-SV(P)....
Al1 -3.27847252275393 .00000000000000 .44535060845097
End of basis
RIJ
FOOC
End of input
*----------------------------------------------------------------------------
&SCF &END
Title
al2s3
ITERATIONS
50
Occupation
21 16
KSDFT
SVWN5
ChoInput
Algo
3
EndChoInput
End of input
>>FILE checkfile
* This file is autogenerated:
* Molcas version 22.06-307-g707ad3973
* Linux lucifer 5.15.0-48-generic #54~20.04.1-Ubuntu SMP Thu Sep 1 16:17:26 UTC 2022 x86_64 x86_64 x86_64 GNU/Linux
* Thu Oct 6 14:17:36 2022
*
#>> 1
#> POTNUC="366.358227810775"/12
#> SEWARD_MLTPL1X="0.035637818731"/5
#> SEWARD_KINETIC="122.559638800363"/5
#> SEWARD_ATTRACT="-260.869136233688"/5
#>> 2
#> SCF_ITER="17"/8
#> E_SCF="-1672.871867779939"/4
#> DFT_ENERGY="-108.168328788198"/6
#> NQ_DENSITY="73.999984566775"/8
#> MLTPL__0="-0.000000000002"/2
#> MLTPL__1[0]="0.0"/2
#> MLTPL__1[1]="0.000000000006"/2
#> MLTPL__1[2]="1.204980644078"/2
#> MLTPL__2[0]="-13.705752782766"/2
#> MLTPL__2[1]="0.0"/2
#> MLTPL__2[2]="0.0"/2
#> MLTPL__2[3]="8.149971594542"/2
#> MLTPL__2[4]="-0.000000000021"/2
#> MLTPL__2[5]="5.555781188223"/2
#>> 3
#> POTNUC="366.358227810775"/12
#> SEWARD_MLTPL1X="0.035637818731"/5
#> SEWARD_KINETIC="122.559638800363"/5
#> SEWARD_ATTRACT="-260.869136233688"/5
#>> 4
#> SCF_ITER="17"/8
#> E_SCF="-1672.871867779939"/4
#> DFT_ENERGY="-108.168328788198"/6
#> NQ_DENSITY="73.999984566775"/8
#> MLTPL__0="-0.000000000002"/2
#> MLTPL__1[0]="0.0"/2
#> MLTPL__1[1]="0.000000000006"/2
#> MLTPL__1[2]="1.204980644078"/2
#> MLTPL__2[0]="-13.705752782765"/2
#> MLTPL__2[1]="0.0"/2
#> MLTPL__2[2]="0.0"/2
#> MLTPL__2[3]="8.149971594542"/2
#> MLTPL__2[4]="-0.000000000021"/2
#> MLTPL__2[5]="5.555781188223"/2
>>EOF
|
